[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

C21H23N3O6 — CID 8630601

IUPAC[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O6/c1-13(2)11-22-20(26)16-6-4-5-7-17(16)23-19(25)12-30-21(27)15-8-9-18(24(28)29)14(3)10-15/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyLNBFZXFKEUDJPT-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.08
Rot. Bonds8

About [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 8630601) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID8630601
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O6/c1-13(2)11-22-20(26)16-6-4-5-7-17(16)23-19(25)12-30-21(27)15-8-9-18(24(28)29)14(3)10-15/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyLNBFZXFKEUDJPT-UHFFFAOYSA-N
XLogP3.08
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646037
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954973

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 8630601) is [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is LNBFZXFKEUDJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13(2)11-22-20(26)16-6-4-5-7-17(16)23-19(25)12-30-21(27)15-8-9-18(24(28)29)14(3)10-15/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 413.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8630601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).